Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3297 |
3297 |
6.74 |
42.55 |
0.37 |
0.54 |
2 |
A' |
1411 |
1411 |
38.05 |
6.36 |
0.75 |
0.86 |
3 |
A' |
1227 |
1227 |
68.36 |
3.04 |
0.68 |
0.81 |
4 |
A' |
661 |
661 |
22.70 |
9.66 |
0.12 |
0.22 |
5 |
A' |
382 |
382 |
3.84 |
4.49 |
0.27 |
0.43 |
6 |
A' |
178 |
178 |
0.55 |
3.92 |
0.58 |
0.73 |
7 |
A" |
1308 |
1308 |
75.19 |
8.21 |
0.75 |
0.86 |
8 |
A" |
795 |
795 |
121.96 |
8.44 |
0.75 |
0.86 |
9 |
A" |
307 |
307 |
0.04 |
2.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4782.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4782.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.